8-fluoro-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 466429
• 分子式: C17H11F4N3O2
• 平均质量: 365.2817528
• 单一同位素质量: 365.07873949
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H11F4N3O2/c18-11-5-3-4-9-13(11)23-8-10(14(9)25)16(26)24-15(17(19,20)21)12-6-1-2-7-22-12/h1-8,15H,(H,23,25)(H,24,26)
• InChIKey: LJUATMOHCREPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0486627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.832279
• LogD (pH = 7.4): 2.3867035
• Log P: 2.8519335
• 摩尔折射率: 85.1572 cm^3
• 极化性: 30.642698 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.31
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4